Crystallography Open Database

Information card for entry 4121519

Preview

Coordinates	4121519.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H46 Br N O5 Si
Calculated formula	C30 H46 Br N O5 Si
SMILES	Brc1ccc(CNC(=O)[C@@H]2[C@H](CC(=C3[C@@H]2[C@H](O)CCC3)O[Si](C(C)C)(C(C)C)C(C)C)C(=O)OCC)cc1
Title of publication	Acylammonium salts as dienophiles in diels-alder/lactonization organocascades.
Authors of publication	Abbasov, Mikail E.; Hudson, Brandi M.; Tantillo, Dean J.; Romo, Daniel
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	12
Pages of publication	4492 - 4495
a	13.4034 ± 0.0009 Å
b	13.4037 ± 0.0009 Å
c	17.8225 ± 0.0013 Å
α	89.539 ± 0.005°
β	89.62 ± 0.005°
γ	87.393 ± 0.005°
Cell volume	3198.4 ± 0.4 Å³
Cell temperature	110 K
Ambient diffraction temperature	110 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.0896
Weighted residual factors for significantly intense reflections	0.2171
Weighted residual factors for all reflections included in the refinement	0.2373
Goodness-of-fit parameter for all reflections included in the refinement	1.089
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179017 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/15.	4121519.cif
108216	2014-03-29	cif/ Adding structures of 4121519 via cif-deposit CGI script.	4121519.cif